› 4h1n

X-ray diffraction
2.99Å resolution

Crystal Structure of P450 2B4 F297A Mutant in Complex with Anti-platelet Drug Clopidogrel

Released:
DOI: 10.2210/pdb4h1n/pdb
PDB entry 4h1n coloured by chain, front view.
PDB entry 4h1n coloured by chain, side view.
PDB entry 4h1n coloured by chain, top view.
Source organism: Oryctolagus cuniculus
Primary publication:
X-ray crystal structure of the cytochrome P450 2B4 active site mutant F297A in complex with clopidogrel: insights into compensatory rearrangements of the binding pocket.
Shah MB, Jang HH, Zhang Q, David Stout C, Halpert JR
Arch Biochem Biophys 530 64-72 (2013)
PMID: 23296089

Function and Biology Details

Reaction catalysed: 
RH + [reduced NADPH--hemoprotein reductase] + O(2) = ROH + [oxidized NADPH--hemoprotein reductase] + H(2)O
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-132309 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Cytochrome P450 2B4 Chain: A
Molecule details ›
Chain: A
Length: 479 amino acids
Theoretical weight: 54.51 KDa
Source organism: Oryctolagus cuniculus
Expression system: Escherichia coli
UniProt:
  • Canonical: P00178 (Residues: 20-491; Coverage: 96%)
Gene name: CYP2B4
Sequence domains: Cytochrome P450
Structure domains: Cytochrome P450

Ligands and Environments


Cofactor: Ligand HEM 1 x HEM
3 bound ligands:
Ligand CM5 3 x CM5
Ligand CGE 1 x CGE
Ligand SO4 1 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL7-1
Spacegroup: P3121
Unit cell:
a: 91.385Å b: 91.385Å c: 152.286Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.236 0.233 0.286
Expression system: Escherichia coli

Quick links

Citations

2 citation in other articles

Structure-Function Analysis of Mammalian CYP2B Enzymes Using 7-Substituted Coumarin Derivatives as Probes: Utility of Crystal Structures and Molecular Modeling in Understanding Xenobiotic Metabolism.
Shah et al. (2016)
1 more

5 mentions without citation

COVID-19 therapeutics: Clinical application of repurposed drugs and futuristic strategies for target-based drug discovery.
Kumar et al. (2023)
4 more